propan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate

C14H15IN2O3 — CID 135066249

IUPACpropan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate
SMILESCOc1ccccc1-c1c(I)cnn1C(=O)OC(C)C
InChIInChI=1S/C14H15IN2O3/c1-9(2)20-14(18)17-13(11(15)8-16-17)10-6-4-5-7-12(10)19-3/h4-9H,1-3H3
InChIKeyNJYSQNILBPAIDE-UHFFFAOYSA-N
MW386.19 g/mol
LogP3.56
Rot. Bonds3

About propan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate

propan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate (PubChem CID 135066249) has the molecular formula C14H15IN2O3 and a molecular weight of 386.19 g/mol. Its IUPAC name is propan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate
PubChem CID135066249
Molecular FormulaC14H15IN2O3
Molecular Weight386.19 g/mol
Exact Mass386.01
IUPAC Namepropan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate
SMILESCOc1ccccc1-c1c(I)cnn1C(=O)OC(C)C
InChIInChI=1S/C14H15IN2O3/c1-9(2)20-14(18)17-13(11(15)8-16-17)10-6-4-5-7-12(10)19-3/h4-9H,1-3H3
InChIKeyNJYSQNILBPAIDE-UHFFFAOYSA-N
XLogP3.56
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.19
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[1-hydroxy-5-(2-methoxyphenyl)pyrazol-4-yl]acetic acid
CID 12968998
5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid
CID 82206744
3-[4-bromo-5-(2-methoxyphenyl)-1-methylpyrazol-3-yl]propanoic acid
CID 84611903
(2-iodophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 115810541
(2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 115809643
3-(2-methoxyphenyl)pyridine
CID 4133297
propan-2-yl N-(2-methoxyphenyl)carbamate
CID 5047637
5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-N-propan-2-yl-1,2,6-thiadiazine-3-carboxamide
CID 17253671
1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 82210196
2-[2-(2-methoxyphenyl)-1H-imidazol-5-yl]acetic acid
CID 82289480
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
propan-2-yl 3-(2-methoxyphenyl)butanoate
CID 10609854

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate?
The IUPAC name of propan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate (CID 135066249) is propan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate?
The canonical SMILES for propan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate is COc1ccccc1-c1c(I)cnn1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate?
The InChIKey is NJYSQNILBPAIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O3/c1-9(2)20-14(18)17-13(11(15)8-16-17)10-6-4-5-7-12(10)19-3/h4-9H,1-3H3.
What are the key properties of propan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate?
propan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate has a molecular weight of 386.19 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-iodo-5-(2-methoxyphenyl)pyrazole-1-carboxylate is sourced from PubChem (CID 135066249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).